We describe an open-source computational toolkit (AARON: An Automated Reaction Optimizer for New catalysts) that automates the quantum mechanical geometry optimization and characterization of the transition state and intermediate structures required to predict the activities and selectivities of asymmetric catalytic reactions. Modern computational quantum chemistry has emerged as a powerful tool for explaining the selectivity and activity of asymmetric catalysts. However, reliably predicting the stereochemical outcome of realistic reactions often requires the geometry optimization of hundreds of transition state and intermediate structures, which is a tedious process. AARON automates these optimizations through an interface with a popular electronic structure package, accelerating quantum chemical workflows to enable the computational screening of potential catalysts. AARON is built using a collection of object-oriented Perl modules (AaronTools) that provide functionality to build and modify molecular and supramolecular structures. The main functionalities of AaronTools are also available as stand-alone command-line scripts. The core features of AaronTools and AARON are explained, and representative applications of AARON to both organocatalyzed and transition-metal-catalyzed reactions are presented.

中文翻译：

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AARON：新型催化剂的自动化反应优化剂

我们描述了一个开放源代码的计算工具包（AARON：一种用于新催化剂的自动反应优化器），该工具包可自动进行量子力学几何优化以及表征过渡态和中间结构的特征，以预测不对称催化反应的活性和选择性。现代计算量子化学已经成为解释不对称催化剂的选择性和活性的有力工具。然而，可靠地预测现实反应的立体化学结果通常需要数百个过渡态和中间结构的几何优化，这是一个繁琐的过程。AARON通过与流行的电子结构包的接口自动执行这些优化，加速量子化学工作流程，以实现对潜在催化剂的计算筛选。AARON是使用一组面向对象的Perl模块（AaronTools）构建的，这些模块提供了构建和修改分子及超分子结构的功能。AaronTools的主要功能也可以作为独立的命令行脚本使用。解释了AaronTools和AARON的核心特征，并介绍了AARON在有机催化和过渡金属催化反应中的代表性应用。